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(S)-(-)-1-Phenylethyl isocyanate

CAS No.:
14649-03-7
Catalog Number:
AG003CDA
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
>98.0%(GC)
1 week
United States
$95
- +
5g
>98.0%(GC)
1 week
United States
$202
- +
Product Description
Catalog Number:
AG003CDA
Chemical Name:
(S)-(-)-1-Phenylethyl isocyanate
CAS Number:
14649-03-7
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00002036
IUPAC Name:
[(1S)-1-isocyanatoethyl]benzene
InChI:
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChI Key:
JJSCUXAFAJEQGB-QMMMGPOBSA-N
SMILES:
C[C@@H](c1ccccc1)N=C=O
EC Number:
238-698-6
Properties
Complexity:
155  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Human cervical tissue metabolizes the tobacco-specific nitrosamine, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone, via alpha-hydroxylation and carbonyl reduction pathways. Carcinogenesis 20010101
Properties